methyl N-cyano-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]carbamimidothioate

C19H28N4O3S2 — CID 169363553

IUPACmethyl N-cyano-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccccc1S(=O)(=O)N(CC(C)O)C1CCC(C)CC1)NC#N
InChIInChI=1S/C19H28N4O3S2/c1-14-8-10-16(11-9-14)23(12-15(2)24)28(25,26)18-7-5-4-6-17(18)22-19(27-3)21-13-20/h4-7,14-16,24H,8-12H2,1-3H3,(H,21,22)
InChIKeyQSKYYZSXTPFSSR-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.06
Rot. Bonds6

About methyl N-cyano-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]carbamimidothioate

methyl N-cyano-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]carbamimidothioate (PubChem CID 169363553) has the molecular formula C19H28N4O3S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]carbamimidothioate
PubChem CID169363553
Molecular FormulaC19H28N4O3S2
Molecular Weight424.59 g/mol
Exact Mass424.16
IUPAC Namemethyl N-cyano-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccccc1S(=O)(=O)N(CC(C)O)C1CCC(C)CC1)NC#N
InChIInChI=1S/C19H28N4O3S2/c1-14-8-10-16(11-9-14)23(12-15(2)24)28(25,26)18-7-5-4-6-17(18)22-19(27-3)21-13-20/h4-7,14-16,24H,8-12H2,1-3H3,(H,21,22)
InChIKeyQSKYYZSXTPFSSR-UHFFFAOYSA-N
XLogP3.06
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]carbamimidothioate (CID 169363553) is methyl N-cyano-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]carbamimidothioate is CS/C(=N\c1ccccc1S(=O)(=O)N(CC(C)O)C1CCC(C)CC1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]carbamimidothioate?
The InChIKey is QSKYYZSXTPFSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S2/c1-14-8-10-16(11-9-14)23(12-15(2)24)28(25,26)18-7-5-4-6-17(18)22-19(27-3)21-13-20/h4-7,14-16,24H,8-12H2,1-3H3,(H,21,22).
What are the key properties of methyl N-cyano-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]carbamimidothioate has a molecular weight of 424.59 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]carbamimidothioate is sourced from PubChem (CID 169363553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).